55 lines
1.9 KiB
Nix
55 lines
1.9 KiB
Nix
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{ stdenv, fetchurl, cmake,
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singlePrec ? true,
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mpiEnabled ? false,
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fftw,
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openmpi
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}:
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stdenv.mkDerivation {
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name = "gromacs-4.6.7";
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src = fetchurl {
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url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz";
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sha256 = "6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9";
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};
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buildInputs = [cmake fftw]
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++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
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cmakeFlags = ''
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${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
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${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE
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-DGMX_CPU_ACCELERATION:STRING=SSE4.1
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-DGMX_OPENMP:BOOL=TRUE
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-DGMX_THREAD_MPI:BOOL=FALSE"
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else "-DGMX_MPI:BOOL=FALSE" }
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'';
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meta = with stdenv.lib; {
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homepage = "http://www.gromacs.org";
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license = licenses.gpl2;
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description = "Molecular dynamics software package";
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longDescription = ''
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GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems
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with hundreds to millions of particles.
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It is primarily designed for biochemical molecules like
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proteins, lipids and nucleic acids that have a lot of
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complicated bonded interactions, but since GROMACS is
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extremely fast at calculating the nonbonded interactions (that
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usually dominate simulations) many groups are also using it
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for research on non-biological systems, e.g. polymers.
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GROMACS supports all the usual algorithms you expect from a
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modern molecular dynamics implementation, (check the online
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reference or manual for details), but there are also quite a
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few features that make it stand out from the competition.
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See: http://www.gromacs.org/About_Gromacs for details.
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'';
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platforms = platforms.unix;
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};
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}
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